USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 127 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 ASN H1 : A 1 ASN N : A 26 ASP C :(NH2R) USER MOD NoAdj-H: A 1 ASN H2 : A 1 ASN N : A 26 ASP C :(NH2R) USER MOD Set 1.1: A 1 ASN : amide:sc= 1.08 K(o=2.3,f=-1.8) USER MOD Set 1.2: A 25 SER OG : rot -80:sc= 1.18 USER MOD Single : A 1 ASN N :NH3+ -179:sc= -0.245 (180deg=-0.245) USER MOD Single : A 5 GLN : amide:sc= -0.58 K(o=-0.58,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 CYS SG : rot 75:sc= 0.791 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 31:sc= 0.301 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.626 8.390 0.834 1.00 0.00 N ATOM 2 CA ASN A 1 -3.624 8.618 -0.163 1.00 0.00 C ATOM 3 C ASN A 1 -4.641 7.526 0.001 1.00 0.00 C ATOM 4 O ASN A 1 -4.257 6.356 0.104 1.00 0.00 O ATOM 5 CB ASN A 1 -3.029 8.538 -1.583 1.00 0.00 C ATOM 6 CG ASN A 1 -2.013 9.623 -1.886 1.00 0.00 C ATOM 7 OD1 ASN A 1 -0.816 9.461 -1.636 1.00 0.00 O ATOM 8 ND2 ASN A 1 -2.461 10.712 -2.457 1.00 0.00 N ATOM 0 H3 ASN A 1 -1.901 9.133 0.776 1.00 0.00 H new ATOM 0 HA ASN A 1 -4.055 9.612 -0.042 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -2.556 7.565 -1.714 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -3.839 8.599 -2.310 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -1.814 11.459 -2.709 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -3.457 10.814 -2.650 1.00 0.00 H new ATOM 15 N PRO A 2 -5.934 7.874 0.080 1.00 0.00 N ATOM 16 CA PRO A 2 -7.033 6.903 0.245 1.00 0.00 C ATOM 17 C PRO A 2 -6.924 5.681 -0.684 1.00 0.00 C ATOM 18 O PRO A 2 -7.054 4.540 -0.236 1.00 0.00 O ATOM 19 CB PRO A 2 -8.269 7.722 -0.098 1.00 0.00 C ATOM 20 CG PRO A 2 -7.917 9.107 0.314 1.00 0.00 C ATOM 21 CD PRO A 2 -6.445 9.265 0.056 1.00 0.00 C ATOM 0 HA PRO A 2 -7.037 6.475 1.247 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.498 7.670 -1.162 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -9.147 7.359 0.436 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.492 9.839 -0.254 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.146 9.269 1.367 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -6.256 9.745 -0.904 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.968 9.880 0.819 1.00 0.00 H new ATOM 29 N GLU A 3 -6.649 5.926 -1.959 1.00 0.00 N ATOM 30 CA GLU A 3 -6.529 4.862 -2.952 1.00 0.00 C ATOM 31 C GLU A 3 -5.382 3.903 -2.587 1.00 0.00 C ATOM 32 O GLU A 3 -5.529 2.686 -2.685 1.00 0.00 O ATOM 33 CB GLU A 3 -6.272 5.454 -4.332 1.00 0.00 C ATOM 34 CG GLU A 3 -6.366 4.452 -5.471 1.00 0.00 C ATOM 35 CD GLU A 3 -7.782 3.988 -5.727 1.00 0.00 C ATOM 36 OE1 GLU A 3 -8.489 4.647 -6.521 1.00 0.00 O ATOM 37 OE2 GLU A 3 -8.218 2.956 -5.160 1.00 0.00 O ATOM 0 H GLU A 3 -6.503 6.863 -2.334 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.466 4.305 -2.965 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.989 6.256 -4.509 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -5.280 5.905 -4.342 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.966 4.903 -6.379 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.741 3.589 -5.242 1.00 0.00 H new ATOM 44 N LEU A 4 -4.258 4.457 -2.142 1.00 0.00 N ATOM 45 CA LEU A 4 -3.113 3.656 -1.756 1.00 0.00 C ATOM 46 C LEU A 4 -3.406 2.858 -0.507 1.00 0.00 C ATOM 47 O LEU A 4 -3.038 1.695 -0.415 1.00 0.00 O ATOM 48 CB LEU A 4 -1.861 4.510 -1.564 1.00 0.00 C ATOM 49 CG LEU A 4 -1.258 5.136 -2.824 1.00 0.00 C ATOM 50 CD1 LEU A 4 -0.030 5.953 -2.463 1.00 0.00 C ATOM 51 CD2 LEU A 4 -0.890 4.057 -3.838 1.00 0.00 C ATOM 0 H LEU A 4 -4.121 5.463 -2.041 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.918 2.961 -2.573 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.100 5.312 -0.866 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -1.097 3.893 -1.091 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.003 5.792 -3.274 1.00 0.00 H new ATOM 0 HD11 LEU A 4 0.392 6.394 -3.366 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.311 6.745 -1.769 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.712 5.307 -1.994 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.463 4.523 -4.726 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.160 3.378 -3.398 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.784 3.498 -4.115 1.00 0.00 H new ATOM 63 N GLN A 5 -4.107 3.464 0.433 1.00 0.00 N ATOM 64 CA GLN A 5 -4.465 2.771 1.660 1.00 0.00 C ATOM 65 C GLN A 5 -5.431 1.626 1.345 1.00 0.00 C ATOM 66 O GLN A 5 -5.338 0.544 1.919 1.00 0.00 O ATOM 67 CB GLN A 5 -5.035 3.739 2.700 1.00 0.00 C ATOM 68 CG GLN A 5 -4.058 4.857 3.066 1.00 0.00 C ATOM 69 CD GLN A 5 -4.550 5.784 4.168 1.00 0.00 C ATOM 70 OE1 GLN A 5 -3.745 6.351 4.920 1.00 0.00 O ATOM 71 NE2 GLN A 5 -5.846 5.945 4.286 1.00 0.00 N ATOM 0 H GLN A 5 -4.438 4.427 0.373 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.565 2.342 2.100 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.955 4.178 2.315 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.299 3.184 3.600 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.114 4.411 3.378 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.852 5.449 2.175 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.480 5.462 3.649 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.220 6.553 5.015 1.00 0.00 H new ATOM 80 N ARG A 6 -6.319 1.861 0.385 1.00 0.00 N ATOM 81 CA ARG A 6 -7.212 0.824 -0.108 1.00 0.00 C ATOM 82 C ARG A 6 -6.406 -0.277 -0.803 1.00 0.00 C ATOM 83 O ARG A 6 -6.676 -1.454 -0.626 1.00 0.00 O ATOM 84 CB ARG A 6 -8.241 1.393 -1.087 1.00 0.00 C ATOM 85 CG ARG A 6 -9.072 0.309 -1.748 1.00 0.00 C ATOM 86 CD ARG A 6 -10.004 0.851 -2.794 1.00 0.00 C ATOM 87 NE ARG A 6 -10.604 -0.242 -3.554 1.00 0.00 N ATOM 88 CZ ARG A 6 -11.786 -0.220 -4.161 1.00 0.00 C ATOM 89 NH1 ARG A 6 -12.574 0.849 -4.075 1.00 0.00 N ATOM 90 NH2 ARG A 6 -12.176 -1.276 -4.851 1.00 0.00 N ATOM 0 H ARG A 6 -6.438 2.767 -0.068 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.743 0.409 0.749 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.901 2.081 -0.558 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.727 1.972 -1.854 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.408 -0.425 -2.204 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.651 -0.214 -0.987 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.785 1.446 -2.321 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.460 1.515 -3.466 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.064 -1.105 -3.626 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.273 1.663 -3.539 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.479 0.854 -4.545 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.572 -2.096 -4.913 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -13.081 -1.272 -5.322 1.00 0.00 H new ATOM 104 N LYS A 7 -5.410 0.133 -1.579 1.00 0.00 N ATOM 105 CA LYS A 7 -4.536 -0.783 -2.312 1.00 0.00 C ATOM 106 C LYS A 7 -3.902 -1.765 -1.341 1.00 0.00 C ATOM 107 O LYS A 7 -3.947 -2.974 -1.534 1.00 0.00 O ATOM 108 CB LYS A 7 -3.437 0.018 -3.039 1.00 0.00 C ATOM 109 CG LYS A 7 -2.464 -0.809 -3.871 1.00 0.00 C ATOM 110 CD LYS A 7 -3.127 -1.401 -5.100 1.00 0.00 C ATOM 111 CE LYS A 7 -2.137 -2.220 -5.906 1.00 0.00 C ATOM 112 NZ LYS A 7 -2.713 -2.706 -7.173 1.00 0.00 N ATOM 0 H LYS A 7 -5.182 1.117 -1.720 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.122 -1.333 -3.048 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.916 0.749 -3.691 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.868 0.578 -2.296 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.626 -0.183 -4.177 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.054 -1.612 -3.258 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.965 -2.029 -4.799 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.534 -0.602 -5.720 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.256 -1.614 -6.119 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.803 -3.070 -5.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.000 -3.260 -7.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.538 -3.306 -6.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.008 -1.895 -7.754 1.00 0.00 H new ATOM 126 N CYS A 8 -3.370 -1.233 -0.283 1.00 0.00 N ATOM 127 CA CYS A 8 -2.726 -2.018 0.734 1.00 0.00 C ATOM 128 C CYS A 8 -3.723 -2.862 1.506 1.00 0.00 C ATOM 129 O CYS A 8 -3.410 -3.958 1.933 1.00 0.00 O ATOM 130 CB CYS A 8 -1.940 -1.099 1.633 1.00 0.00 C ATOM 131 SG CYS A 8 -0.766 -0.125 0.668 1.00 0.00 S ATOM 0 H CYS A 8 -3.369 -0.230 -0.096 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.040 -2.724 0.266 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.619 -0.435 2.168 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.407 -1.683 2.384 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.402 0.808 0.024 1.00 0.00 H new ATOM 136 N LYS A 9 -4.928 -2.374 1.638 1.00 0.00 N ATOM 137 CA LYS A 9 -5.969 -3.109 2.314 1.00 0.00 C ATOM 138 C LYS A 9 -6.426 -4.296 1.450 1.00 0.00 C ATOM 139 O LYS A 9 -6.708 -5.376 1.961 1.00 0.00 O ATOM 140 CB LYS A 9 -7.138 -2.180 2.638 1.00 0.00 C ATOM 141 CG LYS A 9 -8.243 -2.824 3.455 1.00 0.00 C ATOM 142 CD LYS A 9 -9.371 -1.849 3.746 1.00 0.00 C ATOM 143 CE LYS A 9 -8.917 -0.668 4.597 1.00 0.00 C ATOM 144 NZ LYS A 9 -10.034 0.252 4.885 1.00 0.00 N ATOM 0 H LYS A 9 -5.216 -1.462 1.283 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.579 -3.505 3.252 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.759 -1.314 3.181 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.562 -1.810 1.704 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.637 -3.686 2.917 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.832 -3.195 4.394 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.779 -1.479 2.805 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.177 -2.374 4.259 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.495 -1.034 5.533 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.124 -0.128 4.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.691 1.044 5.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.420 0.619 3.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.779 -0.258 5.401 1.00 0.00 H new ATOM 158 N GLU A 10 -6.473 -4.095 0.148 1.00 0.00 N ATOM 159 CA GLU A 10 -6.869 -5.152 -0.763 1.00 0.00 C ATOM 160 C GLU A 10 -5.747 -6.168 -0.980 1.00 0.00 C ATOM 161 O GLU A 10 -6.001 -7.371 -1.085 1.00 0.00 O ATOM 162 CB GLU A 10 -7.385 -4.596 -2.092 1.00 0.00 C ATOM 163 CG GLU A 10 -8.647 -3.761 -1.946 1.00 0.00 C ATOM 164 CD GLU A 10 -9.321 -3.466 -3.262 1.00 0.00 C ATOM 165 OE1 GLU A 10 -9.049 -2.414 -3.878 1.00 0.00 O ATOM 166 OE2 GLU A 10 -10.178 -4.276 -3.686 1.00 0.00 O ATOM 0 H GLU A 10 -6.242 -3.210 -0.303 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.697 -5.681 -0.290 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.606 -3.987 -2.550 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.583 -5.425 -2.772 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.348 -4.285 -1.296 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.398 -2.821 -1.454 1.00 0.00 H new ATOM 173 N LEU A 11 -4.516 -5.689 -1.037 1.00 0.00 N ATOM 174 CA LEU A 11 -3.343 -6.562 -1.200 1.00 0.00 C ATOM 175 C LEU A 11 -2.973 -7.241 0.104 1.00 0.00 C ATOM 176 O LEU A 11 -2.302 -8.281 0.112 1.00 0.00 O ATOM 177 CB LEU A 11 -2.125 -5.789 -1.755 1.00 0.00 C ATOM 178 CG LEU A 11 -2.005 -5.636 -3.288 1.00 0.00 C ATOM 179 CD1 LEU A 11 -1.747 -6.980 -3.947 1.00 0.00 C ATOM 180 CD2 LEU A 11 -3.239 -4.989 -3.887 1.00 0.00 C ATOM 0 H LEU A 11 -4.292 -4.696 -0.973 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.621 -7.327 -1.925 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.135 -4.790 -1.319 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.223 -6.284 -1.396 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.156 -4.980 -3.480 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.666 -6.847 -5.026 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.818 -7.401 -3.563 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.571 -7.658 -3.726 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.115 -4.899 -4.966 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.113 -5.604 -3.672 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.377 -3.998 -3.454 1.00 0.00 H new ATOM 204 N THR A 13 -0.790 -7.639 2.774 1.00 0.00 N ATOM 205 CA THR A 13 0.590 -7.336 3.024 1.00 0.00 C ATOM 206 C THR A 13 1.408 -7.634 1.734 1.00 0.00 C ATOM 207 O THR A 13 2.608 -7.352 1.641 1.00 0.00 O ATOM 208 CB THR A 13 1.104 -8.170 4.229 1.00 0.00 C ATOM 209 OG1 THR A 13 0.158 -8.045 5.316 1.00 0.00 O ATOM 210 CG2 THR A 13 2.459 -7.662 4.718 1.00 0.00 C ATOM 0 HA THR A 13 0.708 -6.283 3.279 1.00 0.00 H new ATOM 0 HB THR A 13 1.210 -9.206 3.908 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.743 -7.915 4.952 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.791 -8.267 5.562 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.188 -7.734 3.911 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.366 -6.622 5.031 1.00 0.00 H new ATOM 218 N ARG A 14 0.716 -8.160 0.717 1.00 0.00 N ATOM 219 CA ARG A 14 1.337 -8.513 -0.569 1.00 0.00 C ATOM 220 C ARG A 14 1.808 -7.253 -1.307 1.00 0.00 C ATOM 221 O ARG A 14 1.221 -6.188 -1.145 1.00 0.00 O ATOM 222 CB ARG A 14 0.356 -9.314 -1.440 1.00 0.00 C ATOM 223 CG ARG A 14 0.006 -10.676 -0.869 1.00 0.00 C ATOM 224 CD ARG A 14 -1.049 -11.386 -1.702 1.00 0.00 C ATOM 225 NE ARG A 14 -1.336 -12.722 -1.165 1.00 0.00 N ATOM 226 CZ ARG A 14 -2.534 -13.333 -1.186 1.00 0.00 C ATOM 227 NH1 ARG A 14 -3.590 -12.741 -1.736 1.00 0.00 N ATOM 228 NH2 ARG A 14 -2.663 -14.537 -0.659 1.00 0.00 N ATOM 0 H ARG A 14 -0.285 -8.353 0.759 1.00 0.00 H new ATOM 0 HA ARG A 14 2.208 -9.137 -0.369 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.560 -8.736 -1.566 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.789 -9.446 -2.432 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.905 -11.291 -0.820 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.356 -10.559 0.152 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.964 -10.793 -1.718 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.706 -11.471 -2.733 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.561 -13.230 -0.740 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.497 -11.813 -2.148 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.493 -13.215 -1.745 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.856 -14.999 -0.239 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.569 -15.005 -0.672 1.00 0.00 H new ATOM 406 N SER A 25 2.671 7.427 1.915 1.00 0.00 N ATOM 407 CA SER A 25 2.002 8.429 1.193 1.00 0.00 C ATOM 408 C SER A 25 0.527 8.163 1.451 1.00 0.00 C ATOM 409 O SER A 25 -0.068 7.253 0.855 1.00 0.00 O ATOM 410 CB SER A 25 2.347 8.319 -0.302 1.00 0.00 C ATOM 411 OG SER A 25 1.795 9.384 -1.051 1.00 0.00 O ATOM 0 HA SER A 25 2.285 9.437 1.496 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.430 8.312 -0.425 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.976 7.371 -0.691 1.00 0.00 H new ATOM 0 HG SER A 25 0.850 9.200 -1.233 1.00 0.00 H new ATOM 417 N ASP A 26 -0.031 8.877 2.397 1.00 0.00 N ATOM 418 CA ASP A 26 -1.394 8.644 2.820 1.00 0.00 C ATOM 419 C ASP A 26 -2.413 9.180 1.842 1.00 0.00 C ATOM 420 O ASP A 26 -2.909 10.302 1.945 1.00 0.00 O ATOM 421 CB ASP A 26 -1.666 9.066 4.285 1.00 0.00 C ATOM 422 CG ASP A 26 -1.355 10.513 4.595 1.00 0.00 C ATOM 423 OD1 ASP A 26 -2.289 11.317 4.771 1.00 0.00 O ATOM 424 OD2 ASP A 26 -0.158 10.873 4.683 1.00 0.00 O ATOM 0 H ASP A 26 0.441 9.632 2.894 1.00 0.00 H new ATOM 0 HA ASP A 26 -1.521 7.561 2.812 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.715 8.877 4.514 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -1.076 8.432 4.947 1.00 0.00 H new